Ascospiroketal B (CHEBI:204525)

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CHEBI:204525 - Ascospiroketal B

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ChEBI ID	CHEBI:204525
ChEBI Name	Ascospiroketal B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C23H34O8
Net Charge	0
Average Mass	438.517
Monoisotopic Mass	438.22537
SMILES	CC(C/C=C\C=C\[C@H]1CC[C@@]2(C[C@@H]3OC(=O)[C@@](C)(CO)[C@@H]3O2)O1)OC(=O)C(C)C(C)O
InChI	InChI=1S/C23H34O8/c1-14(28-20(26)15(2)16(3)25)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-24)21(27)29-18/h5-7,9,14-19,24-25H,8,10-13H2,1-4H3/b6-5-,9-7+/t14?,15?,16?,17-,18-,19+,22-,23+/m0/s1
InChIKey	NQHCVEOIXCDKGY-VMWMRIIOSA-N

Species of Metabolite	Component	Source	Comments
Ascochyta (ncbitaxon:5453)	-	PubMed (17217274)

ChEBI Ontology

Outgoing Relation(s)
	Ascospiroketal B (CHEBI:204525) is a furofuran (CHEBI:47790)

IUPAC Name
[(4Z,6E)-7-[(2'R,3S,3aS,5R,6aS)-3-(hydroxymethyl)-3-methyl-2-oxospiro[6,6a-dihydro-3aH-uro[3,2-b]uran-5,5'-oxolane]-2'-yl]hepta-4,6-dien-2-yl] 3-hydroxy-2-methylbutanoate

Manual Xrefs	Databases
17214419	ChemSpider